1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C21H23N5O3 — CID 74925767

IUPAC1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCN(C)c1ccc(C2NC(=O)NC3C2C(=O)NC(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C21H23N5O3/c1-25(2)15-10-8-14(9-11-15)17-16-18(23-20(28)22-17)26(21(29)24-19(16)27)12-13-6-4-3-5-7-13/h3-11,16-18H,12H2,1-2H3,(H2,22,23,28)(H,24,27,29)
InChIKeyOBMXLDFGOIGWPG-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.80
Rot. Bonds4

About 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925767) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925767
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCN(C)c1ccc(C2NC(=O)NC3C2C(=O)NC(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C21H23N5O3/c1-25(2)15-10-8-14(9-11-15)17-16-18(23-20(28)22-17)26(21(29)24-19(16)27)12-13-6-4-3-5-7-13/h3-11,16-18H,12H2,1-2H3,(H2,22,23,28)(H,24,27,29)
InChIKeyOBMXLDFGOIGWPG-UHFFFAOYSA-N
XLogP1.80
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925767) is 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CN(C)c1ccc(C2NC(=O)NC3C2C(=O)NC(=O)N3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is OBMXLDFGOIGWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25(2)15-10-8-14(9-11-15)17-16-18(23-20(28)22-17)26(21(29)24-19(16)27)12-13-6-4-3-5-7-13/h3-11,16-18H,12H2,1-2H3,(H2,22,23,28)(H,24,27,29).
What are the key properties of 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 393.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).